 |
SystemControl LinesThe line input file is used to control how and when calculations are performed. Three different types of input command lines are recognised in an Xtal input file. System command lines signal certain nucleus functions; program initiation lines initialize specific calculations; and program data lines are used to enter data for a calculation. The system command lines are:
This line contains a character string to be
inserted at the top of each printed page. Only one
Field 1- character string, columns 8 to 72. Default string is blank. This line is used to set the compound identification code for the data under study. See the compid discussion below in 3. Field 1 an alphanumerical string of up to six characters. This line is used to control the use of the master
archive file. The default master file condition is set on
installation with the
masterfile: macro. This line enables
the user to specify master file support for the current
run. A
This line contains a character string to be output
to the print file. Unlike the
Field 1- character string, columns 8 to 72. Default string is blank. This line is used to copy one binary data file
(bdf) to another, The syntax of this command is: '
If the codes
This line resets certain
Xtal input/output functions. The
prime use of this command is to redefine the printer
characteristics for a given run. This is particularly
useful in a networked computing environment. The syntax
of the
This line is used to preset the identification code
of the lines which follow. This may be used to read non-
Xtal formatted lines. Once the
This line specifies the format of fields for input
lines that follow. The input numbers specify the
rightmost character of successive
fields. The leftmost character of each field is assumed
to be rightmost character number of the previous field,
+1. The leftmost character of field 1 is character 1. If
an identification code is entered on an input line which
has been formatted by a preceding
This line specifies the order of fields for input
lines that follow. This enables the input fields of
either fixed or free format lines to be re-ordered to
match the requirements of the inputting program. This
facility is particularly useful for reading non-
Xtal lines in which data must be
reordered or ignored to meet
Xtal program requirements. A blank
The first example shows the simplest use of system command lines. title This line appears at the top of each printed page remark These lines appear only once in the printout reset cmax 80 :reset printer line width master yes read zzz :use the master file compid.zzz The next example is more complicated. It shows how a
set of input lines containing the atom information may be
input as if they were
order 2 3 4 1 5 :change input order to x y z label tdp setid atom :set the input line id to 'atom' 0.1645 0.2295 0.3721 Cu1 0.035 0.3978 0.3342 0.3788 Cu2 0.030 0.4564 0.5000 0.6123 01 0.021 setid :switch off the 'atom' line id order :switch off the changed input order A 'program initiation' line is used to initiate an Xtal calculation. These lines contain the program identifer code which is used to identify each program in the Xtal documentation and in the nucleus routine AA00. For example, a line containing FC (as characters 1-2) initiates the structure factor calculation. The program initiation line may also contain input parameters. Any additional input data is entered on separate 'program data' lines. These are described below. A 'program data' line is used to enter data under the control of a specific program. Each data line starts with a code which uniquely identifies its function. This code is used by the program to identify the data. The order that data lines are entered may be arbitrary or it may be fixed. The entry rules for each data line are given in the Program controlssection. If a program data line is mandatory its name is capitalised, whereas optional data lines are in lower case. Note also that the requirement to input some data lines may be dependent on the presence of others. The majority of input lines, and parameters, used by
Xtal programs are optional. The default
for each program are set at their most commonly used
values. In the
Program controlssection of this manual default values are indicated
iether with a dotted underline or in red (e.g.
The last data line for a given calculation is
followed by one of the following: an
|
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|
